[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium

C41H48N4O9PS+ — CID 11007312

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium (PubChem CID 11007312) has the molecular formula C41H48N4O9PS+ and a molecular weight of 803.89 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium
• PubChem CID: 11007312
• Molecular Formula: C41H48N4O9PS+
• Molecular Weight: 803.89 g/mol
• Exact Mass: 803.29
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium
• SMILES: CC[NH+](CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4cccs4)nc3=O)C[C@@H]2O[P+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H32N3O9PS.C6H15N/c1-43-26-14-10-24(11-15-26)35(23-7-4-3-5-8-23,25-12-16-27(44-2)17-13-25)45-22-29-28(47-48(41)42)21-32(46-29)38-19-18-31(37-34(38)40)36-33(39)30-9-6-20-49-30;1-4-7(5-2)6-3/h3-20,28-29,32H,21-22H2,1-2H3,(H,36,37,39,40);4-6H2,1-3H3/p+1/t28-,29+,32+;/m0./s1
• InChIKey: NCRJEQDAVHNRJU-KWYDTVBGSA-O
• XLogP: 5.20
• TPSA: 154.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.89
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium (CID 11007312) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium is CC[NH+](CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4cccs4)nc3=O)C[C@@H]2O[P+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium?

The InChIKey is NCRJEQDAVHNRJU-KWYDTVBGSA-O. The full InChI is InChI=1S/C35H32N3O9PS.C6H15N/c1-43-26-14-10-24(11-15-26)35(23-7-4-3-5-8-23,25-12-16-27(44-2)17-13-25)45-22-29-28(47-48(41)42)21-32(46-29)38-19-18-31(37-34(38)40)36-33(39)30-9-6-20-49-30;1-4-7(5-2)6-3/h3-20,28-29,32H,21-22H2,1-2H3,(H,36,37,39,40);4-6H2,1-3H3/p+1/t28-,29+,32+;/m0./s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium has a molecular weight of 803.89 g/mol, XLogP of 5.20, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium is sourced from PubChem (CID 11007312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).